4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C20H26BrN9O2 — CID 144771393

About 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 144771393) has the molecular formula C20H26BrN9O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 144771393
• Molecular Formula: C20H26BrN9O2
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.14
• IUPAC Name: 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N(C)CCCN(C)C)c(Br)c23)c(OC)nc1N
• InChI: InChI=1S/C20H26BrN9O2/c1-29(2)6-5-7-30(3)20(31)15-14(21)13-17(24-10-25-18(13)27-15)26-12-8-11(9-22)16(23)28-19(12)32-4/h8-10,22H,5-7H2,1-4H3,(H2,23,28)(H2,24,25,26,27)/b22-9+
• InChIKey: SOHQDWHOTOXEAZ-LSFURLLWSA-N
• XLogP: 2.47
• TPSA: 149.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 144771393) is 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N(C)CCCN(C)C)c(Br)c23)c(OC)nc1N.

What is the InChIKey of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is SOHQDWHOTOXEAZ-LSFURLLWSA-N. The full InChI is InChI=1S/C20H26BrN9O2/c1-29(2)6-5-7-30(3)20(31)15-14(21)13-17(24-10-25-18(13)27-15)26-12-8-11(9-22)16(23)28-19(12)32-4/h8-10,22H,5-7H2,1-4H3,(H2,23,28)(H2,24,25,26,27)/b22-9+.

What are the key properties of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 144771393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).